3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-methoxypropyl)propanamide

• ChemBase编号: 393379
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nnc(o1)CCC(=O)NCCCOC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCCCNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-25-13-3-12-21-16(24)8-9-17-22-23-18(26-17)19(10-2-11-19)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,21,24)
• InChIKey: SBLWMQREVQPXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-methoxypropyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-methoxypropyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-methoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.042452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9736232
• LogD (pH = 7.4): 1.9736233
• Log P: 1.9736233
• 摩尔折射率: 111.2815 cm^3
• 极化性: 38.290695 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8